return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A2
1 2 no CS 2A"

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-116.574823
Energy at 298.15K-116.579157
HF Energy-116.574823
Nuclear repulsion energy64.966973
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at wB97X-D/3-21G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3288 3116 14.44      
2 A1 3197 3030 2.48      
3 A1 3188 3021 8.69      
4 A1 1567 1485 4.14      
5 A1 1313 1245 0.24      
6 A1 1068 1012 0.61      
7 A1 459 435 0.02      
8 A2 813 771 0.00      
9 A2 558 529 0.00      
10 B1 1034 980 19.53      
11 B1 840 797 124.05      
12 B1 543 515 18.34      
13 B2 3283 3112 3.52      
14 B2 3184 3018 6.30      
15 B2 1540 1460 1.76      
16 B2 1473 1396 9.41      
17 B2 1223 1159 0.00      
18 B2 986 935 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 14778.3 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 14006.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at wB97X-D/3-21G*
ABC
1.81899 0.34647 0.29104

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.448
H2 0.000 0.000 1.536
C3 0.000 1.223 -0.198
C4 0.000 -1.223 -0.198
H5 0.000 2.153 0.357
H6 0.000 -2.153 0.357
H7 0.000 1.282 -1.282
H8 0.000 -1.282 -1.282

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08771.38271.38272.15522.15522.15302.1530
H21.08772.12122.12122.45452.45453.09543.0954
C31.38272.12122.44521.08383.42121.08552.7292
C41.38272.12122.44523.42121.08382.72921.0855
H52.15522.45451.08383.42124.30651.85633.8065
H62.15522.45453.42121.08384.30653.80651.8563
H72.15303.09541.08552.72921.85633.80652.5644
H82.15303.09542.72921.08553.80651.85632.5644

picture of Allyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 121.331 C1 C3 H7 120.990
C1 C4 H6 121.331 C1 C4 H8 120.990
H2 C1 C3 117.843 H2 C1 C4 117.843
C3 C1 C4 124.315 H5 C3 H7 117.679
H6 C4 H8 117.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.250      
2 H 0.220      
3 C -0.409      
4 C -0.409      
5 H 0.214      
6 H 0.214      
7 H 0.210      
8 H 0.210      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.046 0.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.094 0.000 0.000
y 0.000 -17.194 0.000
z 0.000 0.000 -17.115
Traceless
 xyz
x -4.939 0.000 0.000
y 0.000 2.410 0.000
z 0.000 0.000 2.529
Polar
3z2-r25.058
x2-y2-4.900
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.335 0.000 0.000
y 0.000 7.000 0.000
z 0.000 0.000 4.258


<r2> (average value of r2) Å2
<r2> 49.873
(<r2>)1/2 7.062

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-116.574823
Energy at 298.15K-116.579156
HF Energy-116.574823
Nuclear repulsion energy64.972316
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at wB97X-D/3-21G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3288 3117 14.38      
2 A' 3284 3112 3.57      
3 A' 3197 3030 2.23      
4 A' 3188 3022 9.06      
5 A' 3184 3018 6.27      
6 A' 1567 1485 4.13      
7 A' 1540 1460 1.75      
8 A' 1473 1396 9.42      
9 A' 1313 1245 0.24      
10 A' 1224 1160 0.00      
11 A' 1068 1012 0.61      
12 A' 986 935 0.60      
13 A' 459 435 0.02      
14 A" 1034 980 19.56      
15 A" 841 797 123.95      
16 A" 813 771 0.01      
17 A" 557 528 0.00      
18 A" 543 515 18.35      

Unscaled Zero Point Vibrational Energy (zpe) 14779.3 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 14007.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at wB97X-D/3-21G*
ABC
1.81967 0.34651 0.29108

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.457 0.000
H2 -0.059 1.538 0.000
C3 -1.225 -0.222 0.000
C4 1.234 -0.176 0.000
H5 -2.174 0.295 0.000
H6 2.166 0.378 0.000
H7 -1.263 -1.305 0.000
H8 1.273 -1.258 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08261.40021.38722.18042.16712.16842.1362
H21.08262.11072.14752.45302.50933.08783.0976
C31.40022.11072.45931.08143.44291.08422.7045
C41.38722.14752.45933.44111.08372.74101.0827
H52.18042.45301.08143.44114.34081.84183.7817
H62.16712.50933.44291.08374.34083.81991.8635
H72.16843.08781.08422.74101.84183.81992.5372
H82.13623.09762.70451.08273.78171.86352.5372

picture of Allyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 122.425 C1 C3 H7 121.047
C1 C4 H6 122.096 C1 C4 H8 119.234
H2 C1 C3 115.858 H2 C1 C4 120.302
C3 C1 C4 123.840 H5 C3 H7 116.529
H6 C4 H8 118.670
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.250      
2 H 0.220      
3 C -0.409      
4 C -0.409      
5 H 0.214      
6 H 0.214      
7 H 0.210      
8 H 0.210      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.046 0.000 0.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.193 -0.001 0.000
y -0.001 -17.116 0.000
z 0.000 0.000 -22.093
Traceless
 xyz
x 2.411 -0.001 0.000
y -0.001 2.527 0.000
z 0.000 0.000 -4.939
Polar
3z2-r2-9.877
x2-y2-0.077
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.000 -0.000 0.000
y -0.000 4.257 0.000
z 0.000 0.000 1.335


<r2> (average value of r2) Å2
<r2> 49.869
(<r2>)1/2 7.062